Dataset statistics
| Number of variables | 11 |
|---|---|
| Number of observations | 972 |
| Missing cells | 0 |
| Missing cells (%) | 0.0% |
| Duplicate rows | 0 |
| Duplicate rows (%) | 0.0% |
| Total size in memory | 83.7 KiB |
| Average record size in memory | 88.1 B |
Variable types
| Numeric | 7 |
|---|---|
| Categorical | 4 |
molecule_chembl_id has a high cardinality: 525 distinct values | High cardinality |
canonical_smiles has a high cardinality: 525 distinct values | High cardinality |
standard_value is highly correlated with standard_value_norm | High correlation |
standard_value_norm is highly correlated with standard_value | High correlation |
bioactivity_class is highly correlated with 0 | High correlation |
0 is highly correlated with bioactivity_class | High correlation |
Unnamed: 0 is uniformly distributed | Uniform |
Unnamed: 0 has unique values | Unique |
NumHDonors has 153 (15.7%) zeros | Zeros |
Reproduction
| Analysis started | 2021-01-30 17:45:59.512289 |
|---|---|
| Analysis finished | 2021-01-30 17:46:12.108061 |
| Duration | 12.6 seconds |
| Software version | pandas-profiling v2.10.0 |
| Download configuration | config.yaml |
| Distinct | 972 |
|---|---|
| Distinct (%) | 100.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | 485.5 |
|---|---|
| Minimum | 0 |
| Maximum | 971 |
| Zeros | 1 |
| Zeros (%) | 0.1% |
| Memory size | 7.7 KiB |
Quantile statistics
| Minimum | 0 |
|---|---|
| 5-th percentile | 48.55 |
| Q1 | 242.75 |
| median | 485.5 |
| Q3 | 728.25 |
| 95-th percentile | 922.45 |
| Maximum | 971 |
| Range | 971 |
| Interquartile range (IQR) | 485.5 |
Descriptive statistics
| Standard deviation | 280.7365313 |
|---|---|
| Coefficient of variation (CV) | 0.578242083 |
| Kurtosis | -1.2 |
| Mean | 485.5 |
| Median Absolute Deviation (MAD) | 243 |
| Skewness | 0 |
| Sum | 471906 |
| Variance | 78813 |
| Monotocity | Strictly increasing |
Histogram with fixed size bins (bins=50)
| Value | Count | Frequency (%) |
| 971 | 1 | 0.1% |
| 303 | 1 | 0.1% |
| 331 | 1 | 0.1% |
| 330 | 1 | 0.1% |
| 329 | 1 | 0.1% |
| 328 | 1 | 0.1% |
| 327 | 1 | 0.1% |
| 326 | 1 | 0.1% |
| 325 | 1 | 0.1% |
| 324 | 1 | 0.1% |
| Other values (962) | 962 |
| Value | Count | Frequency (%) |
| 0 | 1 | |
| 1 | 1 | |
| 2 | 1 | |
| 3 | 1 | |
| 4 | 1 |
| Value | Count | Frequency (%) |
| 971 | 1 | |
| 970 | 1 | |
| 969 | 1 | |
| 968 | 1 | |
| 967 | 1 |
| Distinct | 525 |
|---|---|
| Distinct (%) | 54.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Memory size | 7.7 KiB |
| CHEMBL267678 | 11 |
|---|---|
| CHEMBL69638 | 7 |
| CHEMBL69960 | 7 |
| CHEMBL68920 | 7 |
| CHEMBL320290 | 7 |
| Other values (520) |
Length
| Max length | 13 |
|---|---|
| Median length | 12 |
| Mean length | 11.74074074 |
| Min length | 8 |
Characters and Unicode
| Total characters | 11412 |
|---|---|
| Distinct characters | 16 |
| Distinct categories | 2 ? |
| Distinct scripts | 2 ? |
| Distinct blocks | 1 ? |
The Unicode Standard assigns character properties to each code point, which can be used to analyse textual variables.
Unique
| Unique | 304 ? |
|---|---|
| Unique (%) | 31.3% |
Sample
| 1st row | CHEMBL324340 |
|---|---|
| 2nd row | CHEMBL324340 |
| 3rd row | CHEMBL109600 |
| 4th row | CHEMBL357278 |
| 5th row | CHEMBL357119 |
| Value | Count | Frequency (%) |
| CHEMBL267678 | 11 | 1.1% |
| CHEMBL69638 | 7 | 0.7% |
| CHEMBL69960 | 7 | 0.7% |
| CHEMBL68920 | 7 | 0.7% |
| CHEMBL320290 | 7 | 0.7% |
| CHEMBL321164 | 7 | 0.7% |
| CHEMBL60707 | 6 | 0.6% |
| CHEMBL133897 | 6 | 0.6% |
| CHEMBL543416 | 6 | 0.6% |
| CHEMBL357728 | 5 | 0.5% |
| Other values (515) | 903 |
Histogram of lengths of the category
| Value | Count | Frequency (%) |
| chembl267678 | 11 | 1.1% |
| chembl69638 | 7 | 0.7% |
| chembl68920 | 7 | 0.7% |
| chembl69960 | 7 | 0.7% |
| chembl321164 | 7 | 0.7% |
| chembl320290 | 7 | 0.7% |
| chembl60707 | 6 | 0.6% |
| chembl543416 | 6 | 0.6% |
| chembl133897 | 6 | 0.6% |
| chembl423257 | 5 | 0.5% |
| Other values (515) | 903 |
Most occurring characters
| Value | Count | Frequency (%) |
| C | 972 | 8.5% |
| H | 972 | 8.5% |
| E | 972 | 8.5% |
| M | 972 | 8.5% |
| B | 972 | 8.5% |
| L | 972 | 8.5% |
| 1 | 851 | 7.5% |
| 3 | 707 | 6.2% |
| 2 | 684 | 6.0% |
| 4 | 574 | 5.0% |
| Other values (6) | 2764 |
Most occurring categories
| Value | Count | Frequency (%) |
| Uppercase Letter | 5832 | |
| Decimal Number | 5580 |
Most frequent character per category
| Value | Count | Frequency (%) |
| 1 | 851 | |
| 3 | 707 | |
| 2 | 684 | |
| 4 | 574 | |
| 5 | 497 | |
| 6 | 492 | |
| 7 | 480 | |
| 0 | 459 | |
| 8 | 419 | |
| 9 | 417 |
| Value | Count | Frequency (%) |
| C | 972 | |
| H | 972 | |
| E | 972 | |
| M | 972 | |
| B | 972 | |
| L | 972 |
Most occurring scripts
| Value | Count | Frequency (%) |
| Latin | 5832 | |
| Common | 5580 |
Most frequent character per script
| Value | Count | Frequency (%) |
| 1 | 851 | |
| 3 | 707 | |
| 2 | 684 | |
| 4 | 574 | |
| 5 | 497 | |
| 6 | 492 | |
| 7 | 480 | |
| 0 | 459 | |
| 8 | 419 | |
| 9 | 417 |
| Value | Count | Frequency (%) |
| C | 972 | |
| H | 972 | |
| E | 972 | |
| M | 972 | |
| B | 972 | |
| L | 972 |
Most occurring blocks
| Value | Count | Frequency (%) |
| ASCII | 11412 |
Most frequent character per block
| Value | Count | Frequency (%) |
| C | 972 | 8.5% |
| H | 972 | 8.5% |
| E | 972 | 8.5% |
| M | 972 | 8.5% |
| B | 972 | 8.5% |
| L | 972 | 8.5% |
| 1 | 851 | 7.5% |
| 3 | 707 | 6.2% |
| 2 | 684 | 6.0% |
| 4 | 574 | 5.0% |
| Other values (6) | 2764 |
| Distinct | 525 |
|---|---|
| Distinct (%) | 54.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Memory size | 7.7 KiB |
| Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1 | 11 |
|---|---|
| Cc1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1 | 7 |
| Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21 | 7 |
| NC(Cc1ccnn1O)C(=O)O | 7 |
| NC(Cc1cnnn1O)C(=O)O | 7 |
| Other values (520) |
Length
| Max length | 322 |
|---|---|
| Median length | 49 |
| Mean length | 59.24176955 |
| Min length | 13 |
Characters and Unicode
| Total characters | 57583 |
|---|---|
| Distinct characters | 37 |
| Distinct categories | 8 ? |
| Distinct scripts | 2 ? |
| Distinct blocks | 1 ? |
The Unicode Standard assigns character properties to each code point, which can be used to analyse textual variables.
Unique
| Unique | 304 ? |
|---|---|
| Unique (%) | 31.3% |
Sample
| 1st row | Cc1ccc2oc(-c3cccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1 |
|---|---|
| 2nd row | Cc1ccc2oc(-c3cccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1 |
| 3rd row | COc1ccccc1-c1ccc2oc(-c3ccc(OC)c(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1 |
| 4th row | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ccc2s1 |
| 5th row | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCCc4ccccc4)CC3)ccc2s1 |
| Value | Count | Frequency (%) |
| Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1 | 11 | 1.1% |
| Cc1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1 | 7 | 0.7% |
| Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21 | 7 | 0.7% |
| NC(Cc1ccnn1O)C(=O)O | 7 | 0.7% |
| NC(Cc1cnnn1O)C(=O)O | 7 | 0.7% |
| Nc1ncnc2c1c(-c1cccc(Oc3ccccc3)c1)cn2C1CCCC1 | 7 | 0.7% |
| CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1 | 6 | 0.6% |
| O=C1C=C(c2c[nH]c3ccccc23)c2ccccc2C1=O | 6 | 0.6% |
| CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3cnc(CNC4CC4)cn3)[C@@H]12.Cl | 6 | 0.6% |
| Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N | 5 | 0.5% |
| Other values (515) | 903 |
Histogram of lengths of the category
| Value | Count | Frequency (%) |
| cc1ccc(sc2cncc3sc(c(n)=o)cc23)cc1 | 11 | 1.1% |
| cc1cc(c)c(/c=c2\c(=o)nc3ncnc(nc4ccc(f)c(cl)c4)c32)[nh]1 | 7 | 0.7% |
| nc1ncnc2c1c(-c1cccc(oc3ccccc3)c1)cn2c1cccc1 | 7 | 0.7% |
| cc1cc(c(=o)n2ccocc2)[nh]c1/c=c1\c(=o)nc2ncnc(nc3ccc(f)c(cl)c3)c21 | 7 | 0.7% |
| nc(cc1ccnn1o)c(=o)o | 7 | 0.7% |
| nc(cc1cnnn1o)c(=o)o | 7 | 0.7% |
| coc1cc(ccc2cnc3nc(n)nc(n)c3c2)cc(oc)c1oc | 6 | 0.6% |
| o=c1c=c(c2c[nh]c3ccccc23)c2ccccc2c1=o | 6 | 0.6% |
| ccoc1nn(-c2cccc(occ3ccccc3)c2)c(=o)o1 | 6 | 0.6% |
| cc(c)[c@@h]1c(=o)n(s(c)(=o)=o)[c@@h]2ccn(c(=o)c3cnc(cnc4cc4)cn3)[c@@h]12.cl | 6 | 0.6% |
| Other values (512) | 902 |
Most occurring characters
| Value | Count | Frequency (%) |
| c | 12786 | |
| C | 9952 | |
| ( | 5495 | |
| ) | 5495 | |
| O | 3917 | 6.8% |
| 1 | 2862 | 5.0% |
| = | 2411 | 4.2% |
| N | 2284 | 4.0% |
| 2 | 2274 | 3.9% |
| 3 | 1396 | 2.4% |
| Other values (27) | 8711 |
Most occurring categories
| Value | Count | Frequency (%) |
| Uppercase Letter | 17738 | |
| Lowercase Letter | 14517 | |
| Decimal Number | 7232 | |
| Open Punctuation | 6711 | 11.7% |
| Close Punctuation | 6711 | 11.7% |
| Math Symbol | 2460 | 4.3% |
| Other Punctuation | 1874 | 3.3% |
| Dash Punctuation | 340 | 0.6% |
Most frequent character per category
| Value | Count | Frequency (%) |
| C | 9952 | |
| O | 3917 | 22.1% |
| N | 2284 | 12.9% |
| H | 1076 | 6.1% |
| S | 238 | 1.3% |
| F | 212 | 1.2% |
| B | 30 | 0.2% |
| P | 20 | 0.1% |
| I | 8 | < 0.1% |
| K | 1 | < 0.1% |
| Value | Count | Frequency (%) |
| 1 | 2862 | |
| 2 | 2274 | |
| 3 | 1396 | |
| 4 | 490 | 6.8% |
| 5 | 134 | 1.9% |
| 6 | 48 | 0.7% |
| 7 | 24 | 0.3% |
| 8 | 4 | 0.1% |
| Value | Count | Frequency (%) |
| c | 12786 | |
| n | 1215 | 8.4% |
| l | 275 | 1.9% |
| s | 134 | 0.9% |
| o | 58 | 0.4% |
| r | 30 | 0.2% |
| a | 19 | 0.1% |
| Value | Count | Frequency (%) |
| @ | 1380 | |
| / | 264 | 14.1% |
| . | 101 | 5.4% |
| \ | 74 | 3.9% |
| # | 55 | 2.9% |
| Value | Count | Frequency (%) |
| ( | 5495 | |
| [ | 1216 | 18.1% |
| Value | Count | Frequency (%) |
| = | 2411 | |
| + | 49 | 2.0% |
| Value | Count | Frequency (%) |
| ) | 5495 | |
| ] | 1216 | 18.1% |
| Value | Count | Frequency (%) |
| - | 340 |
Most occurring scripts
| Value | Count | Frequency (%) |
| Latin | 32255 | |
| Common | 25328 |
Most frequent character per script
| Value | Count | Frequency (%) |
| ( | 5495 | |
| ) | 5495 | |
| 1 | 2862 | |
| = | 2411 | |
| 2 | 2274 | |
| 3 | 1396 | 5.5% |
| @ | 1380 | 5.4% |
| [ | 1216 | 4.8% |
| ] | 1216 | 4.8% |
| 4 | 490 | 1.9% |
| Other values (10) | 1093 | 4.3% |
| Value | Count | Frequency (%) |
| c | 12786 | |
| C | 9952 | |
| O | 3917 | 12.1% |
| N | 2284 | 7.1% |
| n | 1215 | 3.8% |
| H | 1076 | 3.3% |
| l | 275 | 0.9% |
| S | 238 | 0.7% |
| F | 212 | 0.7% |
| s | 134 | 0.4% |
| Other values (7) | 166 | 0.5% |
Most occurring blocks
| Value | Count | Frequency (%) |
| ASCII | 57583 |
Most frequent character per block
| Value | Count | Frequency (%) |
| c | 12786 | |
| C | 9952 | |
| ( | 5495 | |
| ) | 5495 | |
| O | 3917 | 6.8% |
| 1 | 2862 | 5.0% |
| = | 2411 | 4.2% |
| N | 2284 | 4.0% |
| 2 | 2274 | 3.9% |
| 3 | 1396 | 2.4% |
| Other values (27) | 8711 |
| Distinct | 536 |
|---|---|
| Distinct (%) | 55.1% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | 2667621.103 |
|---|---|
| Minimum | 3.64 × 105 |
| Maximum | 1000000000 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Memory size | 7.7 KiB |
Quantile statistics
| Minimum | 3.64 × 105 |
|---|---|
| 5-th percentile | 0.8365 |
| Q1 | 30 |
| median | 681.5 |
| Q3 | 10000 |
| 95-th percentile | 219850 |
| Maximum | 1000000000 |
| Range | 1000000000 |
| Interquartile range (IQR) | 9970 |
Descriptive statistics
| Standard deviation | 47313769.65 |
|---|---|
| Coefficient of variation (CV) | 17.73631555 |
| Kurtosis | 344.3504494 |
| Mean | 2667621.103 |
| Median Absolute Deviation (MAD) | 678.6 |
| Skewness | 18.42635699 |
| Sum | 2592927712 |
| Variance | 2.238592798 × 1015 |
| Monotocity | Not monotonic |
Histogram with fixed size bins (bins=50)
| Value | Count | Frequency (%) |
| 100000 | 35 | 3.6% |
| 10000 | 32 | 3.3% |
| 1000 | 30 | 3.1% |
| 100 | 20 | 2.1% |
| 20000 | 15 | 1.5% |
| 13 | 10 | 1.0% |
| 6 | 10 | 1.0% |
| 20 | 9 | 0.9% |
| 4 | 8 | 0.8% |
| 23 | 7 | 0.7% |
| Other values (526) | 796 |
| Value | Count | Frequency (%) |
| 3.64 × 105 | 1 | |
| 0.00066 | 1 | |
| 0.00086 | 1 | |
| 0.003 | 1 | |
| 0.0043 | 1 |
| Value | Count | Frequency (%) |
| 1000000000 | 1 | |
| 794328234.7 | 1 | |
| 741310241.3 | 1 | |
| 5000000 | 1 | |
| 3388441.56 | 1 |
| Distinct | 3 |
|---|---|
| Distinct (%) | 0.3% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Memory size | 7.7 KiB |
| active | |
|---|---|
| inactive | |
| intermediate |
Length
| Max length | 12 |
|---|---|
| Median length | 6 |
| Mean length | 7.611111111 |
| Min length | 6 |
Characters and Unicode
| Total characters | 7398 |
|---|---|
| Distinct characters | 10 |
| Distinct categories | 1 ? |
| Distinct scripts | 1 ? |
| Distinct blocks | 1 ? |
The Unicode Standard assigns character properties to each code point, which can be used to analyse textual variables.
Unique
| Unique | 0 ? |
|---|---|
| Unique (%) | 0.0% |
Sample
| 1st row | intermediate |
|---|---|
| 2nd row | inactive |
| 3rd row | intermediate |
| 4th row | intermediate |
| 5th row | inactive |
| Value | Count | Frequency (%) |
| active | 519 | |
| inactive | 288 | |
| intermediate | 165 | 17.0% |
Histogram of lengths of the category
| Value | Count | Frequency (%) |
| active | 519 | |
| inactive | 288 | |
| intermediate | 165 | 17.0% |
Most occurring characters
| Value | Count | Frequency (%) |
| i | 1425 | |
| e | 1302 | |
| t | 1137 | |
| a | 972 | |
| c | 807 | |
| v | 807 | |
| n | 453 | 6.1% |
| r | 165 | 2.2% |
| m | 165 | 2.2% |
| d | 165 | 2.2% |
Most occurring categories
| Value | Count | Frequency (%) |
| Lowercase Letter | 7398 |
Most frequent character per category
| Value | Count | Frequency (%) |
| i | 1425 | |
| e | 1302 | |
| t | 1137 | |
| a | 972 | |
| c | 807 | |
| v | 807 | |
| n | 453 | 6.1% |
| r | 165 | 2.2% |
| m | 165 | 2.2% |
| d | 165 | 2.2% |
Most occurring scripts
| Value | Count | Frequency (%) |
| Latin | 7398 |
Most frequent character per script
| Value | Count | Frequency (%) |
| i | 1425 | |
| e | 1302 | |
| t | 1137 | |
| a | 972 | |
| c | 807 | |
| v | 807 | |
| n | 453 | 6.1% |
| r | 165 | 2.2% |
| m | 165 | 2.2% |
| d | 165 | 2.2% |
Most occurring blocks
| Value | Count | Frequency (%) |
| ASCII | 7398 |
Most frequent character per block
| Value | Count | Frequency (%) |
| i | 1425 | |
| e | 1302 | |
| t | 1137 | |
| a | 972 | |
| c | 807 | |
| v | 807 | |
| n | 453 | 6.1% |
| r | 165 | 2.2% |
| m | 165 | 2.2% |
| d | 165 | 2.2% |
MW
Real number (ℝ≥0)
| Distinct | 507 |
|---|---|
| Distinct (%) | 52.2% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | 449.9056759 |
|---|---|
| Minimum | 122.171 |
| Maximum | 2040.418 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Memory size | 7.7 KiB |
Quantile statistics
| Minimum | 122.171 |
|---|---|
| 5-th percentile | 214.22265 |
| Q1 | 323.41475 |
| median | 389.495 |
| Q3 | 484.578 |
| 95-th percentile | 850.035 |
| Maximum | 2040.418 |
| Range | 1918.247 |
| Interquartile range (IQR) | 161.16325 |
Descriptive statistics
| Standard deviation | 249.0827076 |
|---|---|
| Coefficient of variation (CV) | 0.5536331746 |
| Kurtosis | 13.65725735 |
| Mean | 449.9056759 |
| Median Absolute Deviation (MAD) | 85.7605 |
| Skewness | 3.173680051 |
| Sum | 437308.317 |
| Variance | 62042.19525 |
| Monotocity | Not monotonic |
Histogram with fixed size bins (bins=50)
| Value | Count | Frequency (%) |
| 300.408 | 11 | 1.1% |
| 482.903 | 7 | 0.7% |
| 370.456 | 7 | 0.7% |
| 383.814 | 7 | 0.7% |
| 172.144 | 7 | 0.7% |
| 171.156 | 7 | 0.7% |
| 312.325 | 6 | 0.6% |
| 448.501 | 6 | 0.6% |
| 273.291 | 6 | 0.6% |
| 378.516 | 6 | 0.6% |
| Other values (497) | 902 |
| Value | Count | Frequency (%) |
| 122.171 | 3 | |
| 126.111 | 1 | 0.1% |
| 134.61 | 3 | |
| 137.138 | 1 | 0.1% |
| 162.144 | 2 |
| Value | Count | Frequency (%) |
| 2040.418 | 2 | |
| 1967.039 | 3 | |
| 1880.898 | 3 | |
| 1632.484 | 3 | |
| 1550.243 | 3 |
LogP
Real number (ℝ)
| Distinct | 516 |
|---|---|
| Distinct (%) | 53.1% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | 3.075184074 |
|---|---|
| Minimum | -10.0734 |
| Maximum | 12.9701 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Memory size | 7.7 KiB |
Quantile statistics
| Minimum | -10.0734 |
|---|---|
| 5-th percentile | -0.80272 |
| Q1 | 1.992675 |
| median | 3.2381 |
| Q3 | 4.476915 |
| 95-th percentile | 6.233831 |
| Maximum | 12.9701 |
| Range | 23.0435 |
| Interquartile range (IQR) | 2.48424 |
Descriptive statistics
| Standard deviation | 2.373646032 |
|---|---|
| Coefficient of variation (CV) | 0.7718712036 |
| Kurtosis | 4.789317237 |
| Mean | 3.075184074 |
| Median Absolute Deviation (MAD) | 1.2415 |
| Skewness | -0.9089335509 |
| Sum | 2989.07892 |
| Variance | 5.634195487 |
| Monotocity | Not monotonic |
Histogram with fixed size bins (bins=50)
| Value | Count | Frequency (%) |
| 3.85482 | 11 | 1.1% |
| 4.45034 | 7 | 0.7% |
| 3.61432 | 7 | 0.7% |
| -1.5302 | 7 | 0.7% |
| -0.9252 | 7 | 0.7% |
| 5.5879 | 7 | 0.7% |
| 3.365 | 6 | 0.6% |
| 0.8075 | 6 | 0.6% |
| 2.8032 | 6 | 0.6% |
| 4.3625 | 6 | 0.6% |
| Other values (506) | 902 |
| Value | Count | Frequency (%) |
| -10.0734 | 2 | |
| -9.77562 | 3 | |
| -4.9118 | 1 | 0.1% |
| -4.1872 | 1 | 0.1% |
| -3.6059 | 3 |
| Value | Count | Frequency (%) |
| 12.9701 | 2 | |
| 10.9455 | 1 | 0.1% |
| 9.2028 | 3 | |
| 8.9024 | 3 | |
| 8.8871 | 1 | 0.1% |
| Distinct | 19 |
|---|---|
| Distinct (%) | 2.0% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | 2.577160494 |
|---|---|
| Minimum | 0 |
| Maximum | 22 |
| Zeros | 153 |
| Zeros (%) | 15.7% |
| Memory size | 7.7 KiB |
Quantile statistics
| Minimum | 0 |
|---|---|
| 5-th percentile | 0 |
| Q1 | 1 |
| median | 2 |
| Q3 | 3 |
| 95-th percentile | 8 |
| Maximum | 22 |
| Range | 22 |
| Interquartile range (IQR) | 2 |
Descriptive statistics
| Standard deviation | 3.259654592 |
|---|---|
| Coefficient of variation (CV) | 1.264824057 |
| Kurtosis | 10.95514316 |
| Mean | 2.577160494 |
| Median Absolute Deviation (MAD) | 1 |
| Skewness | 3.010250001 |
| Sum | 2505 |
| Variance | 10.62534806 |
| Monotocity | Not monotonic |
Histogram with fixed size bins (bins=19)
| Value | Count | Frequency (%) |
| 1 | 307 | |
| 2 | 198 | |
| 0 | 153 | |
| 3 | 132 | |
| 4 | 47 | 4.8% |
| 6 | 30 | 3.1% |
| 7 | 29 | 3.0% |
| 5 | 24 | 2.5% |
| 12 | 12 | 1.2% |
| 10 | 6 | 0.6% |
| Other values (9) | 34 | 3.5% |
| Value | Count | Frequency (%) |
| 0 | 153 | |
| 1 | 307 | |
| 2 | 198 | |
| 3 | 132 | |
| 4 | 47 | 4.8% |
| Value | Count | Frequency (%) |
| 22 | 2 | 0.2% |
| 21 | 3 | |
| 18 | 6 | |
| 17 | 3 | |
| 16 | 3 |
NumHAcceptors
Real number (ℝ≥0)
| Distinct | 22 |
|---|---|
| Distinct (%) | 2.3% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | 6.055555556 |
|---|---|
| Minimum | 0 |
| Maximum | 28 |
| Zeros | 4 |
| Zeros (%) | 0.4% |
| Memory size | 7.7 KiB |
Quantile statistics
| Minimum | 0 |
|---|---|
| 5-th percentile | 2 |
| Q1 | 4 |
| median | 5 |
| Q3 | 7 |
| 95-th percentile | 13 |
| Maximum | 28 |
| Range | 28 |
| Interquartile range (IQR) | 3 |
Descriptive statistics
| Standard deviation | 3.892610973 |
|---|---|
| Coefficient of variation (CV) | 0.6428164909 |
| Kurtosis | 11.41043947 |
| Mean | 6.055555556 |
| Median Absolute Deviation (MAD) | 2 |
| Skewness | 2.809169415 |
| Sum | 5886 |
| Variance | 15.15242019 |
| Monotocity | Not monotonic |
Histogram with fixed size bins (bins=22)
| Value | Count | Frequency (%) |
| 5 | 161 | |
| 4 | 158 | |
| 6 | 126 | |
| 3 | 123 | |
| 7 | 120 | |
| 8 | 68 | |
| 2 | 65 | |
| 9 | 37 | 3.8% |
| 10 | 37 | 3.8% |
| 14 | 13 | 1.3% |
| Other values (12) | 64 | 6.6% |
| Value | Count | Frequency (%) |
| 0 | 4 | 0.4% |
| 1 | 9 | 0.9% |
| 2 | 65 | |
| 3 | 123 | |
| 4 | 158 |
| Value | Count | Frequency (%) |
| 28 | 5 | |
| 27 | 6 | |
| 25 | 3 | |
| 20 | 3 | |
| 19 | 3 |
| Distinct | 534 |
|---|---|
| Distinct (%) | 54.9% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Infinite | 0 |
| Infinite (%) | 0.0% |
| Mean | 367581.5189 |
|---|---|
| Minimum | 3.64 × 105 |
| Maximum | 100000000 |
| Zeros | 0 |
| Zeros (%) | 0.0% |
| Memory size | 7.7 KiB |
Quantile statistics
| Minimum | 3.64 × 105 |
|---|---|
| 5-th percentile | 0.8365 |
| Q1 | 30 |
| median | 681.5 |
| Q3 | 10000 |
| 95-th percentile | 219850 |
| Maximum | 100000000 |
| Range | 100000000 |
| Interquartile range (IQR) | 9970 |
Descriptive statistics
| Standard deviation | 5554801.844 |
|---|---|
| Coefficient of variation (CV) | 15.11175496 |
| Kurtosis | 318.7381441 |
| Mean | 367581.5189 |
| Median Absolute Deviation (MAD) | 678.6 |
| Skewness | 17.86551864 |
| Sum | 357289236.4 |
| Variance | 3.085582352 × 1013 |
| Monotocity | Not monotonic |
Histogram with fixed size bins (bins=50)
| Value | Count | Frequency (%) |
| 100000 | 35 | 3.6% |
| 10000 | 32 | 3.3% |
| 1000 | 30 | 3.1% |
| 100 | 20 | 2.1% |
| 20000 | 15 | 1.5% |
| 6 | 10 | 1.0% |
| 13 | 10 | 1.0% |
| 20 | 9 | 0.9% |
| 4 | 8 | 0.8% |
| 23 | 7 | 0.7% |
| Other values (524) | 796 |
| Value | Count | Frequency (%) |
| 3.64 × 105 | 1 | |
| 0.00066 | 1 | |
| 0.00086 | 1 | |
| 0.003 | 1 | |
| 0.0043 | 1 |
| Value | Count | Frequency (%) |
| 100000000 | 3 | |
| 5000000 | 1 | 0.1% |
| 3388441.56 | 1 | 0.1% |
| 3200000 | 1 | 0.1% |
| 3000000 | 1 | 0.1% |
| Distinct | 3 |
|---|---|
| Distinct (%) | 0.3% |
| Missing | 0 |
| Missing (%) | 0.0% |
| Memory size | 7.7 KiB |
| active | |
|---|---|
| inactive | |
| intermediate |
Length
| Max length | 12 |
|---|---|
| Median length | 6 |
| Mean length | 7.611111111 |
| Min length | 6 |
Characters and Unicode
| Total characters | 7398 |
|---|---|
| Distinct characters | 10 |
| Distinct categories | 1 ? |
| Distinct scripts | 1 ? |
| Distinct blocks | 1 ? |
The Unicode Standard assigns character properties to each code point, which can be used to analyse textual variables.
Unique
| Unique | 0 ? |
|---|---|
| Unique (%) | 0.0% |
Sample
| 1st row | intermediate |
|---|---|
| 2nd row | inactive |
| 3rd row | intermediate |
| 4th row | intermediate |
| 5th row | inactive |
| Value | Count | Frequency (%) |
| active | 519 | |
| inactive | 288 | |
| intermediate | 165 | 17.0% |
Histogram of lengths of the category
| Value | Count | Frequency (%) |
| active | 519 | |
| inactive | 288 | |
| intermediate | 165 | 17.0% |
Most occurring characters
| Value | Count | Frequency (%) |
| i | 1425 | |
| e | 1302 | |
| t | 1137 | |
| a | 972 | |
| c | 807 | |
| v | 807 | |
| n | 453 | 6.1% |
| r | 165 | 2.2% |
| m | 165 | 2.2% |
| d | 165 | 2.2% |
Most occurring categories
| Value | Count | Frequency (%) |
| Lowercase Letter | 7398 |
Most frequent character per category
| Value | Count | Frequency (%) |
| i | 1425 | |
| e | 1302 | |
| t | 1137 | |
| a | 972 | |
| c | 807 | |
| v | 807 | |
| n | 453 | 6.1% |
| r | 165 | 2.2% |
| m | 165 | 2.2% |
| d | 165 | 2.2% |
Most occurring scripts
| Value | Count | Frequency (%) |
| Latin | 7398 |
Most frequent character per script
| Value | Count | Frequency (%) |
| i | 1425 | |
| e | 1302 | |
| t | 1137 | |
| a | 972 | |
| c | 807 | |
| v | 807 | |
| n | 453 | 6.1% |
| r | 165 | 2.2% |
| m | 165 | 2.2% |
| d | 165 | 2.2% |
Most occurring blocks
| Value | Count | Frequency (%) |
| ASCII | 7398 |
Most frequent character per block
| Value | Count | Frequency (%) |
| i | 1425 | |
| e | 1302 | |
| t | 1137 | |
| a | 972 | |
| c | 807 | |
| v | 807 | |
| n | 453 | 6.1% |
| r | 165 | 2.2% |
| m | 165 | 2.2% |
| d | 165 | 2.2% |
Pearson's r
The Pearson's correlation coefficient (r) is a measure of linear correlation between two variables. It's value lies between -1 and +1, -1 indicating total negative linear correlation, 0 indicating no linear correlation and 1 indicating total positive linear correlation. Furthermore, r is invariant under separate changes in location and scale of the two variables, implying that for a linear function the angle to the x-axis does not affect r.To calculate r for two variables X and Y, one divides the covariance of X and Y by the product of their standard deviations.
Spearman's ρ
The Spearman's rank correlation coefficient (ρ) is a measure of monotonic correlation between two variables, and is therefore better in catching nonlinear monotonic correlations than Pearson's r. It's value lies between -1 and +1, -1 indicating total negative monotonic correlation, 0 indicating no monotonic correlation and 1 indicating total positive monotonic correlation.To calculate ρ for two variables X and Y, one divides the covariance of the rank variables of X and Y by the product of their standard deviations.
Kendall's τ
Similarly to Spearman's rank correlation coefficient, the Kendall rank correlation coefficient (τ) measures ordinal association between two variables. It's value lies between -1 and +1, -1 indicating total negative correlation, 0 indicating no correlation and 1 indicating total positive correlation.To calculate τ for two variables X and Y, one determines the number of concordant and discordant pairs of observations. τ is given by the number of concordant pairs minus the discordant pairs divided by the total number of pairs.
Phik (φk)
Phik (φk) is a new and practical correlation coefficient that works consistently between categorical, ordinal and interval variables, captures non-linear dependency and reverts to the Pearson correlation coefficient in case of a bivariate normal input distribution. There is extensive documentation available here.Cramér's V (φc)
Cramér's V is an association measure for nominal random variables. The coefficient ranges from 0 to 1, with 0 indicating independence and 1 indicating perfect association. The empirical estimators used for Cramér's V have been proved to be biased, even for large samples. We use a bias-corrected measure that has been proposed by Bergsma in 2013 that can be found here. A simple visualization of nullity by column.
Nullity matrix is a data-dense display which lets you quickly visually pick out patterns in data completion.
First rows
| Unnamed: 0 | molecule_chembl_id | canonical_smiles | standard_value | 0 | MW | LogP | NumHDonors | NumHAcceptors | standard_value_norm | bioactivity_class | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | 0 | CHEMBL324340 | Cc1ccc2oc(-c3cccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1 | 2500.000 | intermediate | 398.374 | 4.30202 | 1.0 | 5.0 | 2500.000 | intermediate |
| 1 | 1 | CHEMBL324340 | Cc1ccc2oc(-c3cccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1 | 50000.000 | inactive | 398.374 | 4.30202 | 1.0 | 5.0 | 50000.000 | inactive |
| 2 | 2 | CHEMBL109600 | COc1ccccc1-c1ccc2oc(-c3ccc(OC)c(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1 | 9000.000 | intermediate | 520.497 | 5.67780 | 1.0 | 7.0 | 9000.000 | intermediate |
| 3 | 3 | CHEMBL357278 | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ccc2s1 | 4000.000 | intermediate | 543.011 | 4.27292 | 2.0 | 7.0 | 4000.000 | intermediate |
| 4 | 4 | CHEMBL357119 | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCCc4ccccc4)CC3)ccc2s1 | 17000.000 | inactive | 468.623 | 2.32092 | 2.0 | 7.0 | 17000.000 | inactive |
| 5 | 5 | CHEMBL152968 | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 | 180.000 | active | 516.667 | 4.26772 | 2.0 | 7.0 | 180.000 | active |
| 6 | 6 | CHEMBL152968 | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 | 6000.000 | intermediate | 516.667 | 4.26772 | 2.0 | 7.0 | 6000.000 | intermediate |
| 7 | 7 | CHEMBL152968 | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 | 37000.000 | inactive | 516.667 | 4.26772 | 2.0 | 7.0 | 37000.000 | inactive |
| 8 | 8 | CHEMBL152968 | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 | 24000.000 | inactive | 516.667 | 4.26772 | 2.0 | 7.0 | 24000.000 | inactive |
| 9 | 9 | CHEMBL429345 | Nc1nc(O)c2c(n1)NCC(CCOc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2 | 0.009 | active | 460.447 | 0.48730 | 7.0 | 10.0 | 0.009 | active |
Last rows
| Unnamed: 0 | molecule_chembl_id | canonical_smiles | standard_value | 0 | MW | LogP | NumHDonors | NumHAcceptors | standard_value_norm | bioactivity_class | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 962 | 962 | CHEMBL1204215 | Cc1cc2nc3ccc(C(=O)NCCCCc4cccnc4)cn3c(=O)c2cc1C.Cl.Cl | 100.0 | active | 473.404 | 4.45584 | 1.0 | 5.0 | 100.0 | active |
| 963 | 963 | CHEMBL542070 | CCN(CC)CCNc1ccc2c3c(nn2CCO)-c2ccccc2C(=O)c13.Cl | 880.0 | active | 414.937 | 3.41550 | 2.0 | 6.0 | 880.0 | active |
| 964 | 964 | CHEMBL542566 | CN(C)CCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13.Cl | 230.0 | active | 461.950 | 1.63610 | 5.0 | 9.0 | 230.0 | active |
| 965 | 965 | CHEMBL23932 | CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Cl)c1OC | 3190.0 | intermediate | 326.824 | 2.57130 | 1.0 | 4.0 | 3190.0 | intermediate |
| 966 | 966 | CHEMBL316884 | O=C(CN(CCCCc1ccccc1)C(=O)CN(CCCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)NO | 52000.0 | inactive | 622.766 | 6.69260 | 3.0 | 5.0 | 52000.0 | inactive |
| 967 | 967 | CHEMBL87187 | Nc1cccc(-c2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2)n1 | 130.0 | active | 409.537 | 4.24370 | 1.0 | 5.0 | 130.0 | active |
| 968 | 968 | CHEMBL87187 | Nc1cccc(-c2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2)n1 | 212.0 | active | 409.537 | 4.24370 | 1.0 | 5.0 | 212.0 | active |
| 969 | 969 | CHEMBL87187 | Nc1cccc(-c2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2)n1 | 825.0 | active | 409.537 | 4.24370 | 1.0 | 5.0 | 825.0 | active |
| 970 | 970 | CHEMBL62565 | c1cnc(N2CCN(Cc3cccc4c3sc3ccccc34)CC2)nc1 | 100.0 | active | 360.486 | 4.16670 | 0.0 | 5.0 | 100.0 | active |
| 971 | 971 | CHEMBL120853 | C[C@@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1 | 100000.0 | inactive | 354.362 | 2.47780 | 2.0 | 4.0 | 100000.0 | inactive |